Fix openbabel install to ensure q-chem tests run #36

	name: Testing

	on:
	push:
	branches: [master]
	paths-ignore: [docs/**]
	pull_request:
	branches: [master]
	paths-ignore: [docs/**]
	workflow_dispatch:
	# make this workflow reusable by release.yml
	workflow_call:

	jobs:
	build:
	strategy:
	max-parallel: 1
	matrix:
	os: [ubuntu-latest]
	python-version: ["3.10"]

	runs-on: ${{ matrix.os }}
	defaults:
	run:
	shell: bash -l {0}

	steps:
	- uses: actions/checkout@v4

	- uses: actions/setup-python@v5
	with:
	python-version: ${{ matrix.python-version }}

	- uses: conda-incubator/setup-miniconda@v3
	with:
	python-version: ${{ matrix.python-version }}
	activate-environment: myenv

	- name: Install OpenBabel
	run: conda install -c conda-forge openbabel

	- name: Install dependencies
	run: pip install .[dev]

	- name: pytest
	env:
	PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }}
	MPLBACKEND: "Agg"
	run: pytest --cov=custodian --color=yes tests

	- name: Upload coverage reports to Codecov
	uses: codecov/codecov-action@v3
	env:
	CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}

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